General Information of the Compound
| Compound ID |
CP0119795
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,4-dimethylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
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| Structure |
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| Formula |
C70H111BrN22O16
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| Molecular Weight |
1596.7
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
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| InChI |
InChI=1S/C70H111BrN22O16/c1-7-8-15-44(59(101)90-69(4,5)65(108)88-49(64(106)107)32-40-21-23-41(71)24-22-40)84-61(103)51-19-13-30-92(51)54(96)36-80-55(97)43(16-9-10-27-72)83-57(99)48(33-42-35-77-38-81-42)87-58(100)50(37-94)89-66(109)70(6,34-39(2)3)91-60(102)45(17-11-28-78-67(73)74)85-62(104)52-20-14-31-93(52)63(105)47(18-12-29-79-68(75)76)86-56(98)46-25-26-53(95)82-46/h21-24,35,38-39,43-52,94H,7-20,25-34,36-37,72H2,1-6H3,(H,77,81)(H,80,97)(H,82,95)(H,83,99)(H,84,103)(H,85,104)(H,86,98)(H,87,100)(H,88,108)(H,89,109)(H,90,101)(H,91,102)(H,106,107)(H4,73,74,78)(H4,75,76,79)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,70-/m0/s1
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| InChIKey |
PDQFJLNIIQDLAX-CJWBMFQXSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound